(2S)-N-tert-butyl-2-(2,5-dichlorophenyl)sulfanylpropanamide

C13H17Cl2NOS — CID 8736537

IUPAC(2S)-N-tert-butyl-2-(2,5-dichlorophenyl)sulfanylpropanamide
SMILESC[C@H](Sc1cc(Cl)ccc1Cl)C(=O)NC(C)(C)C
InChIInChI=1S/C13H17Cl2NOS/c1-8(12(17)16-13(2,3)4)18-11-7-9(14)5-6-10(11)15/h5-8H,1-4H3,(H,16,17)/t8-/m0/s1
InChIKeyKASLUBDDAUMHSQ-QMMMGPOBSA-N
MW306.26 g/mol
LogP4.39
Rot. Bonds3

About (2S)-N-tert-butyl-2-(2,5-dichlorophenyl)sulfanylpropanamide

(2S)-N-tert-butyl-2-(2,5-dichlorophenyl)sulfanylpropanamide (PubChem CID 8736537) has the molecular formula C13H17Cl2NOS and a molecular weight of 306.26 g/mol. Its IUPAC name is (2S)-N-tert-butyl-2-(2,5-dichlorophenyl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-tert-butyl-2-(2,5-dichlorophenyl)sulfanylpropanamide
PubChem CID8736537
Molecular FormulaC13H17Cl2NOS
Molecular Weight306.26 g/mol
Exact Mass305.04
IUPAC Name(2S)-N-tert-butyl-2-(2,5-dichlorophenyl)sulfanylpropanamide
SMILESC[C@H](Sc1cc(Cl)ccc1Cl)C(=O)NC(C)(C)C
InChIInChI=1S/C13H17Cl2NOS/c1-8(12(17)16-13(2,3)4)18-11-7-9(14)5-6-10(11)15/h5-8H,1-4H3,(H,16,17)/t8-/m0/s1
InChIKeyKASLUBDDAUMHSQ-QMMMGPOBSA-N
XLogP4.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,5-dichlorophenyl)sulfanyl-N-(3-hydroxybutyl)propanamide
CID 111433355
(2R)-2-(2,5-dichlorophenyl)sulfanyl-N-(propan-2-ylcarbamoyl)propanamide
CID 8736586
(2R)-N-cyclohexyl-2-(2,5-dichlorophenyl)sulfanylpropanamide
CID 7870552
N-(3-aminobutyl)-2-(2,5-dichlorophenyl)sulfanylpropanamide
CID 119497529
(2R)-N-(5-chloro-2-pyridinyl)-2-(2,5-dichlorophenyl)sulfanylpropanamide
CID 2536471
2-(2,5-dichlorophenyl)sulfanyl-N-[2-(methylamino)propyl]propanamide;hydrochloride
CID 120830416
2-(2,5-dichlorophenyl)sulfanylpentan-3-one
CID 60975325
1-(4-chlorophenyl)-2-(2,5-dichlorophenyl)sulfanylpropan-1-one
CID 43414073
N-(4-aminocyclohexyl)-2-(2,5-dichlorophenyl)sulfanylpropanamide
CID 119477035
ethyl N-[2-(2,5-dichlorophenyl)sulfanylpropanoylamino]carbamate
CID 47266788
(2S)-2-(2,5-dichlorophenyl)sulfanyl-N-(3-methylphenyl)propanamide
CID 7870527
2-(2,5-dichlorophenyl)sulfanyl-N-(pyridin-4-ylmethyl)propanamide
CID 47051274

Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-2-(2,5-dichlorophenyl)sulfanylpropanamide?
The IUPAC name of (2S)-N-tert-butyl-2-(2,5-dichlorophenyl)sulfanylpropanamide (CID 8736537) is (2S)-N-tert-butyl-2-(2,5-dichlorophenyl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-tert-butyl-2-(2,5-dichlorophenyl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-tert-butyl-2-(2,5-dichlorophenyl)sulfanylpropanamide is C[C@H](Sc1cc(Cl)ccc1Cl)C(=O)NC(C)(C)C.
What is the InChIKey of (2S)-N-tert-butyl-2-(2,5-dichlorophenyl)sulfanylpropanamide?
The InChIKey is KASLUBDDAUMHSQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17Cl2NOS/c1-8(12(17)16-13(2,3)4)18-11-7-9(14)5-6-10(11)15/h5-8H,1-4H3,(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-N-tert-butyl-2-(2,5-dichlorophenyl)sulfanylpropanamide?
(2S)-N-tert-butyl-2-(2,5-dichlorophenyl)sulfanylpropanamide has a molecular weight of 306.26 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-tert-butyl-2-(2,5-dichlorophenyl)sulfanylpropanamide is sourced from PubChem (CID 8736537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).